Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03820"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Penicillins
N-acyl-alpha Amino Acids
Alpha Amino Acid Amides
N-acyl Amines
Heterocyclic Fatty Acids
Dicarboxylic Acids and Derivatives
Tertiary Carboxylic Acid Amides
Thiazolidines
Tertiary Amines
Azetidines
Secondary Carboxylic Acid Amides
Hemiaminals
Enolates
Carboxylic Acids
Carboxylic Acid Salts
Polyamines
Aminals
Thioethers
penicillin
n-acyl-alpha-amino acid
n-acyl-alpha amino acid or derivative
n-acyl-amine
alpha-amino acid amide
alpha-amino acid or derivative
penam
dicarboxylic acid derivative
tertiary carboxylic acid amide
thiazolidine
azetidine
carboxamide group
secondary carboxylic acid amide
tertiary amine
hemiaminal
lactam
thioether
enolate
aminal
carboxylic acid
polyamine
carboxylic acid salt
amine
organonitrogen compound
logP
-1.4
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
1.97e+00 g/l
ALOGPS
logP
-4.2
ChemAxon
IUPAC Name
(2R,5S,6R)-6-[(6R)-6-(2-azaniumylacetamido)-6-carboxylatohexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
ChemAxon
Traditional IUPAC Name
(2R,5S,6R)-6-[(6R)-6-(2-aminioacetamido)-6-carboxylatohexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
ChemAxon
Molecular Weight
429.468
ChemAxon
Monoisotopic Weight
429.144394864
ChemAxon
SMILES
CC1(C)S[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@@H]1C([O-])=O
ChemAxon
Molecular Formula
C17H25N4O7S
ChemAxon
InChI
InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11-,12-,14+/m1/s1
ChemAxon
InChIKey
InChIKey=LDJWRKFRKCXUDO-PBFTVQBMSA-M
ChemAxon
Polar Surface Area (PSA)
186.41
ChemAxon
Refractivity
133.42
ChemAxon
Polarizability
42.23
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.09
ChemAxon
pKa (strongest basic)
8.14
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936796
PubChem Substance
46504856
PDB
HEL
BE0001349
D-alanyl-D-alanine carboxypeptidase
Streptomyces sp. (strain R61)
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
D-alanyl-D-alanine carboxypeptidase
Involved in cell wall peptidoglycan synthesis
Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e., a D-alanyl-D-alanine- terminated peptide), it becomes immobilized in the form of a long- lived, serine-ester-linked acyl enzyme and thus behave as penicillin-binding protein (PBP)
Secreted protein
None
6.03
42917.0
Streptomyces sp. (strain R61)
GenBank Gene Database
X05109
GenBank Protein Database
515050
UniProtKB
P15555
UniProt Accession
DAC_STRSR
D-alanyl-D-alanine carboxypeptidase precursor
DD- peptidase
DD-carboxypeptidase
EC 3.4.16.4
>D-alanyl-D-alanine carboxypeptidase precursor
MVSGTVGRGTALGAVLLALLAVPAQAGTAAAADLPAPDDTGLQAVLHTALSQGAPGAMVR
VDDNGTIHQLSEGVADRATGRAITTTDRFRVGSVTKSFSAVVLLQLVDEGKLDLDASVNT
YLPGLLPDDRITVRQVMSHRSGLYDYTNDMFAQTVPGFESVRNKVFSYQDLITLSLKHGV
TNAPGAAYSYSNTNFVVAGMLIEKLTGHSVATEYQNRIFTPLNLTDTFYVHPDTVIPGTH
ANGYLTPDEAGGALVDSTEQTVSWAQSAGAVISSTQDLDTFFSALMSGQLMSAAQLAQMQ
QWTTVNSTQGYGLGLRRRDLSCGISVYGHTGTVQGYYTYAFASKDGKRSVTALANTSNNV
NVLNTMARTLESAFCGKPTTAKLRSATSSATTVERHEDIAPGIARD
>1221 bp
ATGGTCTCAGGAACGGTGGGCAGAGGTACGGCGCTGGGCGCGGTGCTGTTGGCCCTCCTC
GCAGTCCCCGCACAGGCCGGCACCGCCGCGGCCGCGGATCTGCCGGCACCCGACGACACC
GGTCTGCAGGCGGTGCTGCACACGGCCCTTTCCCAGGGAGCCCCCGGTGCGATGGTGCGG
GTCGACGACAACGGCACGATCCACCAGTTGTCGGAGGGAGTCGCCGACCGGGCCACCGGG
CGTGCGATCACCACGACCGACCGGTTCCGCGTCGGCAGCGTCACCAAGAGCTTCTCCGCC
GTGGTCCTGCTGCAACTGGTGGACGAGGGCAAGCTCGACCTGGACGCTTCGGTGAACACC
TATCTGCCCGGGCTGCTGCCCGACGACCGGATCACCGTGCGTCAGGTGATGAGCCACCGC
AGTGGGCTGTACGACTACACCAACGACATGTTCGCGCAGACGGTCCCGGGCTTCGAGTCC
GTCCGCAACAAGGTCTTCAGCTACCAGGACCTGATCACCCTGTCCCTCAAGCACGGGGTC
ACCAACGCACCGGGCGCGGCCTATTCATACTCCAACACGAACTTCGTCGTCGCGGGCATG
CTCATCGAGAAGCTCACCGGCCACTCCGTGGCCACGGAGTACCAGAACCGCATCTTCACG
CCGCTGAACCTGACCGACACCTTCTACGTGCACCCCGACACCGTCATCCCGGGCACCCAC
GCCAACGGCTACCTCACGCCGGACGAGGCCGGTGGGGCCCTGGTCGACTCCACCGAGCAG
ACGGTGTCGTGGGCGCAGAGCGCGGGCGCGGTCATCTCCAGCACGCAGGACCTGGACACG
TTCTTCTCCGCGTTGATGAGCGGGCAGCTCATGTCCGCCGCGCAGCTCGCGCAGATGCAG
CAGTGGACGACGGTCAACAGCACCCAGGGGTACGGCCTCGGCCTGCGCCGCCGTGACCTG
TCCTGCGGTATCTCGGTGTACGGCCACACGGGCACCGTGCAGGGCTACTACACGTACGCC
TTCGCCTCGAAGGACGGCAAGCGCAGCGTCACCGCGCTCGCCAACACCTCGAACAACGTG
AACGTGCTGAACACGATGGCCCGCACGCTGGAATCCGCGTTCTGCGGCAAGCCGACGACC
GCGAAGCTGCGCAGCGCGACCTCCTCGGCGACCACCGTGGAGCGCCACGAGGACATCGCG
CCGGGTATCGCCCGCGACTGA
PF00144
Beta-lactamase
process
response to chemical stimulus
process
response to drug
process
response to antibiotic
process
response to stimulus
process
response to abiotic stimulus
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object